That relieves me.
Thanks a lot !
Soonmin
On Mon, Aug 5, 2013 at 3:35 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Soonmin,
>
> These differences are benign, you do not need to worry about them.
>
> All the best
> Ross
>
>
> On 8/5/13 12:06 PM, "Soonmin Jang" <bioaction.gmail.com> wrote:
>
> >Dear amber users,
> >I have installed Amber12 with CUDA-5.0 + intel 13.
> >I got following possible failures at "make test" stage.
> >
> >84 file comparisons passed
> >5 file comparisons failed
> >0 tests experienced errors
> >
> >The failed results are following
> >
> >possible FAILURE: check nucleosome_md1_ntt1.out.dif
> >/usr/local/amber12/test/cuda/nucleosome
> >264c264
> >< Etot = 4.9730 EKtot = 96.8898 EPtot =
> >100.6863
> >> Etot = 4.9735 EKtot = 96.8895 EPtot =
> >100.6863
> >### Maximum absolute error in matching lines = 5.00e-04 at line 264 field
> >3
> >### Maximum relative error in matching lines = 1.01e-04 at line 264 field
> >3
> >---------------------------------------
> >possible FAILURE: check jac.out.dif
> >/usr/local/amber12/test/cuda/jac
> >112c112
> >< Etot = 0.2325 EKtot = 47.0785 EPtot =
> > 47.0434
> >> Etot = 0.2317 EKtot = 47.0782 EPtot =
> > 47.0434
> >### Maximum absolute error in matching lines = 8.00e-04 at line 112 field
> >3
> >### Maximum relative error in matching lines = 3.45e-03 at line 112 field
> >3
> >---------------------------------------
> >possible FAILURE: check mdout.dhfr.dif
> >/usr/local/amber12/test/cuda/dhfr
> >206c206
> >< Etot = 0.1627 EKtot = 54.6592 EPtot =
> > 54.6896
> >> Etot = 0.1629 EKtot = 54.6594 EPtot =
> > 54.6896
> >### Maximum absolute error in matching lines = 2.00e-04 at line 206 field
> >3
> >### Maximum relative error in matching lines = 1.23e-03 at line 206 field
> >3
> >---------------------------------------
> >possible FAILURE: check mdout.dhfr.ntr1.dif
> >/usr/local/amber12/test/cuda/dhfr
> >267c267
> >< Etot = 0.2225 EKtot = 63.7689 EPtot =
> > 63.8465
> >> Etot = 0.2227 EKtot = 63.7686 EPtot =
> > 63.8465
> >### Maximum absolute error in matching lines = 2.00e-04 at line 267 field
> >3
> >### Maximum relative error in matching lines = 8.99e-04 at line 267 field
> >3
> >---------------------------------------
> >possible FAILURE: check mdout.ips.amd1.dif
> >/usr/local/amber12/test/cuda/amd/gact_ips
> >252c252
> >< Etot = 0.2868 EKtot = 113.9212 EPtot =
> >113.9790
> >> Etot = 0.2867 EKtot = 113.9213 EPtot =
> >113.9790
> >### Maximum absolute error in matching lines = 1.00e-04 at line 252 field
> >3
> >### Maximum relative error in matching lines = 3.49e-04 at line 252 field
> >3
> >---------------------------------------
> >
> >
> >Do I have to worry about this results ? Or simply is it within tolerable
> >range with machine dependence ?
> >
> >Thanks.
> >_______________________________________________
> >AMBER mailing list
> >AMBER.ambermd.org
> >http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
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Received on Tue Aug 06 2013 - 06:00:02 PDT
